5-((5-phenyl-1H-1,2,4-triazol-3-yl)methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine | 1620757-09-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-((5-phenyl-1H-1,2,4-triazol-3-yl)methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
• 英文别名: 5-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine；5-[[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
• CAS: 1620757-09-6
• 化学式: C₁₆H₁₅ClN₄S
• 分子量: 330.841
• InChiKey: RNJKRGCDVXFTFU-UHFFFAOYSA-N

物化性质

• 沸点：
  547.4±60.0 °C(predicted)
• 密度：
  1.395±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  73
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,5,6,7-四氢噻吩[3,2-c]吡啶盐酸盐 在 4-二甲氨基吡啶 、 一水合肼 、 溶剂黄146 、 三乙胺 作用下， 以 乙醇 、 乙腈 、 正丁醇 为溶剂， 反应 20.37h， 生成 5-((5-phenyl-1H-1,2,4-triazol-3-yl)methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
  参考文献：
  名称：

  Synthesis, docking and ADMET prediction of novel 5-((5-substituted-1-H-1,2,4-triazol-3-yl) methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine as antifungal agents

  摘要：

  A novel series of 5-((5-substituted-1H-1,2,4-triazol-3-yl)methyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridines 5(a-i) has been synthesized from thienopyridine hydrazide, substituted aromatic nitriles using 4-dimethylaminopyridine (DMAP) as a catalyst under microwave irradiation and evaluated for their in vitro antifungal activity. Compound 5g is found to be more potent against Candida albicans when compared with miconazole. Docking study of the newly synthesized compounds was performed, and results showed good binding mode in the active site of fungal enzyme P450 cytochrome lanosterol 14 alpha-demethylase. ADMET properties of synthesized compounds were also analyzed and showed good drug like properties. The results of in vitro antifungal activity, docking study and ADMET prediction revealed that the synthesized compounds have potential antifungal activity and can be further optimized and developed as a lead compound. (C) 2014 Jaiprakash N. Sangshetti. Published by Elsevier B.V.

  DOI：

  10.1016/j.cclet.2014.04.003